F12Li4Zr2
Lithium zirconium fluoride
This inorganic compound is a fluoride salt containing lithium and zirconium. It is primarily investigated as a solid electrolyte material for advanced battery technologies due to its ionic conductivity properties.
FLiZr
Overview
Key Properties
Cross-validated computational properties for F12Li4Zr2, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
5.48–6.48 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for F12Li4Zr2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 6.09 | 0.0000 | -8.836 | 3.87 |
| P-31m (No. 162) | trigonal | 6.48 | 0.0046 | -8.831 | 3.73 |
| C2/c (No. 15) | monoclinic | 5.48 | 0.0501 | -8.786 | 3.75 |
| No. 0 | unknown | — | — | — | 0.94 |
| C2/c (No. 15) | — | — | — | — | — |
| — | — | — | — | — | 3.30 |
Uses
Applications
Where F12Li4Zr2 is used.
Solid-state battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about F12Li4Zr2, answered from cross-validated data.
What is F12Li4Zr2?
This inorganic compound is a fluoride salt containing lithium and zirconium. It is primarily investigated as a solid electrolyte material for advanced battery technologies due to its ionic conductivity properties.
More questions
What is F12Li4Zr2 used for?
F12Li4Zr2 is used in solid-state battery research and electrochemical energy storage development.
What is the band gap of F12Li4Zr2?
F12Li4Zr2 has a DFT-computed band gap of 5.48–6.48 eV across 6 reported structures.
Is F12Li4Zr2 a metal, semiconductor, or insulator?
With a wide band gap up to 6.48 eV it is an insulator / wide-band-gap material.
Is F12Li4Zr2 thermodynamically stable?
Yes — F12Li4Zr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of F12Li4Zr2?
The lowest-energy reported polymorph of F12Li4Zr2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of F12Li4Zr2?
The computed density of the ground-state structure of F12Li4Zr2 is 3.87 g/cm³.
How many polymorphs of F12Li4Zr2 are known?
6 structures of F12Li4Zr2 are reported across 4 databases, spanning 4 distinct space groups.
What elements does F12Li4Zr2 contain?
F12Li4Zr2 contains F, Li, and Zr (3 elements).
Where does the data for F12Li4Zr2 come from?
F12Li4Zr2 data is cross-referenced from materials_project, cod, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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